https://bugzilla.redhat.com/show_bug.cgi?id=1167175
Bug ID: 1167175
Summary: Review Request: CheMPS2 - spin-adapted DMRG for ab
initio quantum chemistry
Product: Fedora
Version: rawhide
Component: Package Review
Severity: medium
Priority: medium
Assignee: [email protected]
Reporter: [email protected]
QA Contact: [email protected]
CC: [email protected]
Spec URL: http://www.chemistry.mcmaster.ca/ayers/downloads/CheMPS2.spec
SRPM URL:
http://www.chemistry.mcmaster.ca/ayers/downloads/CheMPS2-1.4-1.fc20.src.rpm
Description:
The CheMPS2 library provides a free open-source spin-adapted
implementation of the density matrix renormalization group (DMRG) for ab initio
quantum chemistry. This method allows to obtain numerical accuracy in active
spaces beyond the capabilities of full configuration interaction. For the
input Hamiltonian and targeted symmetry sector, the library performs successive
DMRG sweeps according to a user-defined convergence scheme. As output, the
library returns the minimal encountered energy as well as the 2-RDM of the
active space. The latter allows to calculate various properties, as well as
the gradient and Hessian for orbital rotations or nuclear displacements.
Fedora Account System Username: [email protected]
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